2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 489672
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: n1(nc(cc1C)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H32N4O3/c1-14-7-15(2)23(20-14)11-19(26)22-9-17(18(10-22)13-25)8-21-5-3-16(12-24)4-6-21/h7,16-18,24-25H,3-6,8-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: IUXORTYJCBYAKS-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]ethanone
• 别名: ((3R*,4R*)-1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.140519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5634346
• LogD (pH = 7.4): -3.0125496
• Log P: -1.3166636
• 摩尔折射率: 112.8159 cm^3
• 极化性: 38.98072 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.98
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6